
     Program PHONON v.> 4.2     starts on 25Oct2010 at 18:42: 1 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

     Parallel version (MPI), running on     1 processors

     Ultrasoft (Vanderbilt) Pseudopotentials

     Planes per process (thick) : nr3 =  15 npp =   15 ncplane =   225
 
     Proc/  planes cols     G    planes cols    G      columns  G
     Pool       (dense grid)       (smooth grid)      (wavefct grid)
        1    15    121      869   15    121      869     43      181
 


     Dynamical matrices for ( 4, 4, 4,)  uniform grid of q-points
     (   8q-points):
       N         xq(1)         xq(2)         xq(3) 
       1   0.000000000   0.000000000   0.000000000
       2  -0.250000000   0.250000000  -0.250000000
       3   0.500000000  -0.500000000   0.500000000
       4   0.000000000   0.500000000   0.000000000
       5   0.750000000  -0.250000000   0.750000000
       6   0.500000000   0.000000000   0.500000000
       7   0.000000000  -1.000000000   0.000000000
       8  -0.500000000  -1.000000000   0.000000000

     Calculation of q =    0.0000000   0.0000000   0.0000000

                                                                                

     bravais-lattice index     =            2
     lattice parameter (a_0)   =       7.5000  a.u.
     unit-cell volume          =     105.4688 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     kinetic-energy cut-off    =      15.0000  Ry
     charge density cut-off    =      60.0000  Ry
     convergence threshold     =      1.0E-10
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation      =  SLA  PZ   NOGX NOGC (1100)
     EXX-fraction              =        0.00


     celldm(1)=    7.50000  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = ( -0.5000  0.0000  0.5000 )  
               a(2) = (  0.0000  0.5000  0.5000 )  
               a(3) = ( -0.5000  0.5000  0.0000 )  

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = ( -1.0000 -1.0000  1.0000 )  
               b(2) = (  1.0000  1.0000  1.0000 )  
               b(3) = ( -1.0000  1.0000 -1.0000 )  


     Atoms inside the unit cell: 

   Cartesian axes

     site n.  atom      mass           positions (a_0 units)
        1        Al  26.9800   tau( 1) = (    0.00000    0.00000    0.00000  )

     Computing dynamical matrix for 
                    q = (   0.0000000   0.0000000   0.0000000 )
 
     49 Sym.Ops. (with q -> -q+G )


     G cutoff =   85.4897  (    869 G-vectors)     FFT grid: ( 15, 15, 15)

     number of k points=    29  Methfessel-Paxton smearing, width (Ry)=  0.0500

     PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF
     MD5 check sum: c34c8b369e81ee50c191f4345b5f621b
     Pseudo is Norm-conserving, Zval =  3.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  171 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1


     Atomic displacements:
     There are   1 irreducible representations

     Representation     1      3 modes -T_1u G_15  G_4- To be done



     Alpha used in Ewald sum =   0.7000
     PHONON       :     0.73s CPU         0.75s WALL



     Representation #  1 modes #   1  2  3

     Self-consistent Calculation
 
     Pert. #  1: Fermi energy shift (Ry) =    -0.1605E-33    -0.2664E-36
     Pert. #  2: Fermi energy shift (Ry) =     0.1846E-33    -0.1175E-37
     Pert. #  3: Fermi energy shift (Ry) =     0.4494E-33    -0.1567E-36

      iter #   1 total cpu time :     1.0 secs   av.it.:   3.3
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.143E-07
 
     Pert. #  1: Fermi energy shift (Ry) =     0.2440E-32     0.3673E-39
     Pert. #  2: Fermi energy shift (Ry) =     0.8105E-33     0.5204E-39
     Pert. #  3: Fermi energy shift (Ry) =    -0.7704E-33    -0.2449E-39

      iter #   2 total cpu time :     1.3 secs   av.it.:   5.7
      thresh= 0.120E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.149E-08
 
     Pert. #  1: Fermi energy shift (Ry) =    -0.1048E-30     0.3673E-39
     Pert. #  2: Fermi energy shift (Ry) =    -0.5290E-31     0.0000E+00
     Pert. #  3: Fermi energy shift (Ry) =     0.4520E-31    -0.1837E-39

      iter #   3 total cpu time :     1.5 secs   av.it.:   5.3
      thresh= 0.386E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.185E-12

     End of self-consistent calculation

     Convergence has been achieved 
 
     Number of q in the star =    1
     List of q in the star:
          1   0.000000000   0.000000000   0.000000000

     Diagonalizing the dynamical matrix

     q = (    0.000000000   0.000000000   0.000000000 ) 

 **************************************************************************
     omega( 1) =       0.185760 [THz] =       6.196280 [cm-1]
     omega( 2) =       0.185760 [THz] =       6.196280 [cm-1]
     omega( 3) =       0.185760 [THz] =       6.196280 [cm-1]
 **************************************************************************

     Mode symmetry, O_h (m-3m)  point group:

     omega(  1 -  3) =          6.2  [cm-1]   --> T_1u G_15  G_4- I  

 **************************************************************************
     electron-phonon interaction  ...

     Gaussian Broadening:   0.005 Ry, ngauss=   0
     DOS =  1.338727 states/spin/Ry/Unit Cell at Ef=  8.321708 eV
     lambda( 1)=  0.0000   gamma=    0.00 GHz
     lambda( 2)=  0.0000   gamma=    0.00 GHz
     lambda( 3)=  0.0000   gamma=    0.00 GHz
     Gaussian Broadening:   0.010 Ry, ngauss=   0
     DOS =  1.881758 states/spin/Ry/Unit Cell at Ef=  8.327073 eV
     lambda( 1)=  0.0000   gamma=    0.00 GHz
     lambda( 2)=  0.0000   gamma=    0.00 GHz
     lambda( 3)=  0.0000   gamma=    0.00 GHz
     Gaussian Broadening:   0.015 Ry, ngauss=   0
     DOS =  2.123245 states/spin/Ry/Unit Cell at Ef=  8.328546 eV
     lambda( 1)=  0.0000   gamma=    0.00 GHz
     lambda( 2)=  0.0000   gamma=    0.00 GHz
     lambda( 3)=  0.0000   gamma=    0.00 GHz
     Gaussian Broadening:   0.020 Ry, ngauss=   0
     DOS =  2.249757 states/spin/Ry/Unit Cell at Ef=  8.324245 eV
     lambda( 1)=  0.0000   gamma=    0.02 GHz
     lambda( 2)=  0.0000   gamma=    0.02 GHz
     lambda( 3)=  0.0000   gamma=    0.03 GHz
     Gaussian Broadening:   0.025 Ry, ngauss=   0
     DOS =  2.329820 states/spin/Ry/Unit Cell at Ef=  8.317788 eV
     lambda( 1)=  0.0000   gamma=    0.08 GHz
     lambda( 2)=  0.0000   gamma=    0.09 GHz
     lambda( 3)=  0.0000   gamma=    0.10 GHz
     Gaussian Broadening:   0.030 Ry, ngauss=   0
     DOS =  2.396042 states/spin/Ry/Unit Cell at Ef=  8.311222 eV
     lambda( 1)=  0.0000   gamma=    0.15 GHz
     lambda( 2)=  0.0000   gamma=    0.17 GHz
     lambda( 3)=  0.0000   gamma=    0.20 GHz
     Gaussian Broadening:   0.035 Ry, ngauss=   0
     DOS =  2.455235 states/spin/Ry/Unit Cell at Ef=  8.305187 eV
     lambda( 1)=  0.0000   gamma=    0.23 GHz
     lambda( 2)=  0.0000   gamma=    0.26 GHz
     lambda( 3)=  0.0000   gamma=    0.30 GHz
     Gaussian Broadening:   0.040 Ry, ngauss=   0
     DOS =  2.507879 states/spin/Ry/Unit Cell at Ef=  8.299881 eV
     lambda( 1)=  0.0000   gamma=    0.33 GHz
     lambda( 2)=  0.0000   gamma=    0.37 GHz
     lambda( 3)=  0.0000   gamma=    0.41 GHz
     Gaussian Broadening:   0.045 Ry, ngauss=   0
     DOS =  2.552970 states/spin/Ry/Unit Cell at Ef=  8.295336 eV
     lambda( 1)=  0.0000   gamma=    0.45 GHz
     lambda( 2)=  0.0000   gamma=    0.49 GHz
     lambda( 3)=  0.0000   gamma=    0.54 GHz
     Gaussian Broadening:   0.050 Ry, ngauss=   0
     DOS =  2.589584 states/spin/Ry/Unit Cell at Ef=  8.291478 eV
     lambda( 1)=  0.0000   gamma=    0.58 GHz
     lambda( 2)=  0.0000   gamma=    0.62 GHz
     lambda( 3)=  0.0000   gamma=    0.68 GHz
 
 
     Number of q in the star =    1
     List of q in the star:
          1   0.000000000   0.000000000   0.000000000
 
     PHONON       :     4.67s CPU         4.75s WALL

     INITIALIZATION: 
     phq_setup    :      0.01s CPU      0.01s WALL (       1 calls)
     phq_init     :      0.01s CPU      0.01s WALL (       1 calls)
 
     phq_init     :      0.01s CPU      0.01s WALL (       1 calls)
     init_vloc    :      0.00s CPU      0.00s WALL (       1 calls)
     init_us_1    :      0.01s CPU      0.01s WALL (       1 calls)
 
     DYNAMICAL MATRIX:
     dynmat0      :      0.01s CPU      0.01s WALL (       1 calls)
     phqscf       :      0.83s CPU      0.87s WALL (       1 calls)
     dynmatrix    :      0.00s CPU      0.00s WALL (       1 calls)
 
     phqscf       :      0.83s CPU      0.87s WALL (       1 calls)
     solve_linter :      0.82s CPU      0.86s WALL (       1 calls)
     drhodv       :      0.01s CPU      0.01s WALL (       1 calls)
 
     dynmat0      :      0.01s CPU      0.01s WALL (       1 calls)
     dynmat_us    :      0.00s CPU      0.01s WALL (       1 calls)
     d2ionq       :      0.00s CPU      0.00s WALL (       1 calls)
 
     dynmat_us    :      0.00s CPU      0.01s WALL (       1 calls)
 
     phqscf       :      0.83s CPU      0.87s WALL (       1 calls)
     solve_linter :      0.82s CPU      0.86s WALL (       1 calls)
 
     solve_linter :      0.82s CPU      0.86s WALL (       1 calls)
     dvqpsi_us    :      0.09s CPU      0.09s WALL (      87 calls)
     ortho        :      0.00s CPU      0.01s WALL (     261 calls)
     cgsolve      :      0.42s CPU      0.45s WALL (     261 calls)
     incdrhoscf   :      0.08s CPU      0.08s WALL (     261 calls)
     vpsifft      :      0.05s CPU      0.05s WALL (     174 calls)
     dv_of_drho   :      0.00s CPU      0.00s WALL (       9 calls)
     mix_pot      :      0.00s CPU      0.00s WALL (       3 calls)
     ef_shift     :      0.00s CPU      0.00s WALL (       4 calls)
     localdos     :      0.01s CPU      0.01s WALL (       1 calls)
     psymdvscf    :      0.05s CPU      0.06s WALL (       3 calls)
 
     dvqpsi_us    :      0.09s CPU      0.09s WALL (      87 calls)
     dvqpsi_us_on :      0.00s CPU      0.00s WALL (      87 calls)
 
     cgsolve      :      0.42s CPU      0.45s WALL (     261 calls)
     ch_psi       :      0.41s CPU      0.43s WALL (    1362 calls)
 
     ch_psi       :      0.41s CPU      0.43s WALL (    1362 calls)
     h_psiq       :      0.38s CPU      0.40s WALL (    1362 calls)
     last         :      0.03s CPU      0.03s WALL (    1362 calls)
 
     h_psiq       :      0.38s CPU      0.40s WALL (    1362 calls)
     firstfft     :      0.17s CPU      0.17s WALL (    2316 calls)
     secondfft    :      0.16s CPU      0.16s WALL (    2316 calls)
     add_vuspsi   :      0.01s CPU      0.01s WALL (    1362 calls)
 
     incdrhoscf   :      0.08s CPU      0.08s WALL (     261 calls)
 
 
      General routines
     calbec       :      0.02s CPU      0.03s WALL (    3391 calls)
     fft          :      0.01s CPU      0.01s WALL (      49 calls)
     ffts         :      0.01s CPU      0.01s WALL (     142 calls)
     fftw         :      0.55s CPU      0.53s WALL (    8280 calls)
     davcio       :      0.01s CPU      0.02s WALL (    1287 calls)
     write_rec    :      0.02s CPU      0.02s WALL (       4 calls)
 
